REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1c7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSIYLCRHG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 R N 0.547 121.010 120.500 -0.063 0.000 2.615 2 R HA 0.782 5.173 4.340 0.084 0.000 0.270 2 R C -0.995 175.214 176.300 -0.151 0.000 1.081 2 R CA -0.239 55.812 56.100 -0.081 0.000 1.154 2 R CB 0.581 30.843 30.300 -0.064 0.000 1.063 2 R HN 0.499 nan 8.270 nan 0.000 0.519 3 S N 0.817 116.390 115.700 -0.212 0.000 2.570 3 S HA 0.576 5.096 4.470 0.084 0.000 0.286 3 S C -0.649 173.670 174.600 -0.469 0.000 1.099 3 S CA -0.816 57.141 58.200 -0.405 0.000 0.913 3 S CB 1.121 63.962 63.200 -0.599 0.000 1.085 3 S HN 0.525 nan 8.310 nan 0.000 0.480 4 I N 2.596 122.848 120.570 -0.529 0.000 2.362 4 I HA 0.354 4.574 4.170 0.084 0.000 0.289 4 I C -1.437 174.419 176.117 -0.436 0.000 0.994 4 I CA -0.576 60.475 61.300 -0.416 0.000 1.158 4 I CB 0.978 38.708 38.000 -0.449 0.000 1.315 4 I HN 0.574 nan 8.210 nan 0.000 0.451 5 Y N 6.627 126.847 120.300 -0.132 0.000 2.385 5 Y HA 0.506 5.113 4.550 0.095 0.000 0.341 5 Y C -0.125 175.737 175.900 -0.063 0.000 0.965 5 Y CA -0.591 57.473 58.100 -0.060 0.000 1.180 5 Y CB 0.841 39.306 38.460 0.009 0.000 1.139 5 Y HN 0.308 nan 8.280 nan 0.000 0.502 6 L N 5.049 126.310 121.223 0.065 0.000 2.309 6 L HA 0.746 5.137 4.340 0.084 0.000 0.282 6 L C -0.233 176.670 176.870 0.056 0.000 1.036 6 L CA -0.757 54.111 54.840 0.046 0.000 0.806 6 L CB 1.101 43.181 42.059 0.036 0.000 1.220 6 L HN 0.828 nan 8.230 nan 0.000 0.429 7 C N 1.415 120.739 119.300 0.040 0.000 3.284 7 C HA 0.559 5.069 4.460 0.084 0.000 0.338 7 C C -0.464 174.510 174.990 -0.028 0.000 1.237 7 C CA -1.151 57.885 59.018 0.030 0.000 1.276 7 C CB 2.162 29.961 27.740 0.098 0.000 1.601 7 C HN 0.905 nan 8.230 nan 0.000 0.494 8 R N 0.765 121.199 120.500 -0.110 0.000 2.546 8 R HA 0.483 4.873 4.340 0.084 0.000 0.266 8 R C 0.217 176.344 176.300 -0.288 0.000 1.086 8 R CA -0.244 55.697 56.100 -0.265 0.000 1.160 8 R CB 0.652 30.706 30.300 -0.411 0.000 1.138 8 R HN 1.001 nan 8.270 nan 0.000 0.567 9 H N -1.215 117.826 119.070 -0.048 0.000 2.801 9 H HA 0.201 4.807 4.556 0.085 0.000 0.377 9 H C 0.607 175.928 175.328 -0.011 0.000 1.304 9 H CA -0.208 55.837 56.048 -0.005 0.000 1.451 9 H CB -0.040 29.725 29.762 0.005 0.000 1.474 9 H HN 0.693 nan 8.280 nan 0.000 0.620 10 G N -0.246 108.664 108.800 0.183 0.000 2.544 10 G HA2 0.046 4.056 3.960 0.084 0.000 0.242 10 G HA3 0.046 4.056 3.960 0.084 0.000 0.242 10 G C -0.436 174.637 174.900 0.289 0.000 1.247 10 G CA -0.513 44.647 45.100 0.100 0.000 0.840 10 G HN 0.923 nan 8.290 nan 0.000 0.578 11 E N 0.019 120.428 120.200 0.350 0.000 2.765 11 E HA 0.043 4.444 4.350 0.084 0.000 0.256 11 E C 0.826 177.554 176.600 0.212 0.000 0.935 11 E CA 0.263 56.813 56.400 0.251 0.000 0.954 11 E CB 0.199 29.999 29.700 0.167 0.000 0.908 11 E HN 0.488 nan 8.360 nan 0.000 0.500 12 S N 3.746 119.558 115.700 0.187 0.000 2.713 12 S HA 0.200 4.721 4.470 0.084 0.000 0.283 12 S C 0.891 175.519 174.600 0.045 0.000 1.161 12 S CA -0.879 57.365 58.200 0.073 0.000 0.999 12 S CB 1.624 64.801 63.200 -0.039 0.000 1.039 12 S HN 0.609 nan 8.310 nan 0.000 0.548 13 E N 0.598 120.810 120.200 0.020 0.000 2.058 13 E HA -0.093 4.307 4.350 0.084 0.000 0.194 13 E C 1.897 178.499 176.600 0.004 0.000 0.997 13 E CA 1.213 57.620 56.400 0.013 0.000 0.801 13 E CB -0.533 29.170 29.700 0.005 0.000 0.746 13 E HN 0.648 nan 8.360 nan 0.000 0.450 14 L N 0.684 121.901 121.223 -0.009 0.000 2.141 14 L HA -0.159 4.231 4.340 0.084 0.000 0.209 14 L C 2.073 178.938 176.870 -0.009 0.000 1.094 14 L CA 0.838 55.668 54.840 -0.017 0.000 0.763 14 L CB -0.486 41.554 42.059 -0.033 0.000 0.908 14 L HN 0.173 nan 8.230 nan 0.000 0.437 15 N N -0.087 118.622 118.700 0.015 0.000 2.084 15 N HA -0.224 4.567 4.740 0.084 0.000 0.190 15 N C 1.741 177.258 175.510 0.011 0.000 1.030 15 N CA 0.733 53.801 53.050 0.029 0.000 0.849 15 N CB -0.045 38.487 38.487 0.075 0.000 1.012 15 N HN 0.086 nan 8.380 nan 0.000 0.423 16 L N 1.436 122.668 121.223 0.015 0.000 2.127 16 L HA -0.086 4.304 4.340 0.084 0.000 0.211 16 L C 1.197 178.069 176.870 0.002 0.000 1.089 16 L CA 1.604 56.450 54.840 0.010 0.000 0.757 16 L CB -0.186 41.884 42.059 0.018 0.000 0.899 16 L HN 0.089 nan 8.230 nan 0.000 0.434 17 R N -1.033 119.463 120.500 -0.005 0.000 2.480 17 R HA 0.279 4.669 4.340 0.084 0.000 0.277 17 R C 1.190 177.474 176.300 -0.027 0.000 1.008 17 R CA 0.535 56.628 56.100 -0.012 0.000 1.090 17 R CB -0.234 30.058 30.300 -0.014 0.000 1.234 17 R HN 0.385 nan 8.270 nan 0.000 0.549 18 G N 1.863 110.645 108.800 -0.031 0.000 2.200 18 G HA2 -0.373 3.638 3.960 0.084 0.000 0.267 18 G HA3 -0.373 3.638 3.960 0.084 0.000 0.267 18 G C 0.071 174.900 174.900 -0.119 0.000 0.993 18 G CA 0.461 45.525 45.100 -0.060 0.000 0.701 18 G HN 0.331 nan 8.290 nan 0.000 0.524 19 R N -0.256 120.188 120.500 -0.093 0.000 2.536 19 R HA 0.706 5.097 4.340 0.084 0.000 0.279 19 R C 0.997 177.232 176.300 -0.109 0.000 1.001 19 R CA -0.466 55.567 56.100 -0.112 0.000 1.027 19 R CB 1.165 31.423 30.300 -0.070 0.000 1.096 19 R HN 0.517 nan 8.270 nan 0.000 0.502 20 I N -1.604 118.895 120.570 -0.119 0.000 2.676 20 I HA 0.679 4.900 4.170 0.084 0.000 0.309 20 I C 0.709 176.796 176.117 -0.050 0.000 0.990 20 I CA -0.304 60.953 61.300 -0.072 0.000 1.168 20 I CB 1.451 39.418 38.000 -0.054 0.000 1.343 20 I HN 0.778 nan 8.210 nan 0.000 0.482 21 G N 3.073 111.849 108.800 -0.040 0.000 2.566 21 G HA2 0.174 4.184 3.960 0.084 0.000 0.280 21 G HA3 0.174 4.184 3.960 0.084 0.000 0.280 21 G C 0.525 175.378 174.900 -0.079 0.000 1.225 21 G CA 0.252 45.311 45.100 -0.067 0.000 0.966 21 G HN 2.581 nan 8.290 nan 0.000 0.560 22 G N -1.154 107.599 108.800 -0.077 0.000 2.693 22 G HA2 0.307 4.317 3.960 0.084 0.000 0.226 22 G HA3 0.307 4.317 3.960 0.084 0.000 0.226 22 G C -0.239 174.613 174.900 -0.080 0.000 1.354 22 G CA 1.054 46.113 45.100 -0.069 0.000 0.873 22 G HN 2.164 nan 8.290 nan 0.000 0.562 23 D N -0.246 120.117 120.400 -0.062 0.000 2.968 23 D HA 0.495 5.185 4.640 0.084 0.000 0.301 23 D C 0.720 176.994 176.300 -0.044 0.000 1.226 23 D CA 0.614 54.582 54.000 -0.054 0.000 0.746 23 D CB -0.052 40.728 40.800 -0.032 0.000 1.278 23 D HN 0.815 nan 8.370 nan 0.000 0.544 24 S N -1.251 114.414 115.700 -0.057 0.000 2.713 24 S HA 0.879 5.399 4.470 0.084 0.000 0.277 24 S C 0.940 175.515 174.600 -0.041 0.000 1.168 24 S CA -0.553 57.623 58.200 -0.041 0.000 0.994 24 S CB 1.617 64.794 63.200 -0.038 0.000 1.054 24 S HN 0.175 nan 8.310 nan 0.000 0.555 25 G N -0.776 108.012 108.800 -0.019 0.000 2.568 25 G HA2 0.578 4.588 3.960 0.084 0.000 0.293 25 G HA3 0.578 4.588 3.960 0.084 0.000 0.293 25 G C -0.670 174.232 174.900 0.003 0.000 1.347 25 G CA -1.276 43.820 45.100 -0.008 0.000 1.039 25 G HN 0.697 nan 8.290 nan 0.000 0.523 26 L N 0.873 122.109 121.223 0.022 0.000 2.371 26 L HA 0.307 4.698 4.340 0.084 0.000 0.272 26 L C 1.234 178.138 176.870 0.057 0.000 1.124 26 L CA -0.644 54.227 54.840 0.053 0.000 0.816 26 L CB 1.345 43.437 42.059 0.054 0.000 1.129 26 L HN 0.674 nan 8.230 nan 0.000 0.448 27 S N 1.643 117.389 115.700 0.077 0.000 2.641 27 S HA 0.318 4.839 4.470 0.084 0.000 0.261 27 S C 1.169 175.817 174.600 0.080 0.000 1.257 27 S CA -0.147 58.096 58.200 0.071 0.000 0.983 27 S CB 1.191 64.437 63.200 0.076 0.000 0.990 27 S HN 0.691 nan 8.310 nan 0.000 0.572 28 A N 1.480 124.345 122.820 0.074 0.000 1.865 28 A HA -0.170 4.200 4.320 0.084 0.000 0.217 28 A C 2.282 179.928 177.584 0.103 0.000 1.191 28 A CA 1.955 54.040 52.037 0.080 0.000 0.623 28 A CB -1.104 17.936 19.000 0.067 0.000 0.826 28 A HN 0.991 nan 8.150 nan 0.000 0.444 29 R N -0.374 120.196 120.500 0.116 0.000 2.280 29 R HA 0.115 4.506 4.340 0.084 0.000 0.207 29 R C 1.837 178.258 176.300 0.202 0.000 1.043 29 R CA 1.244 57.438 56.100 0.157 0.000 1.006 29 R CB -0.798 29.602 30.300 0.167 0.000 0.885 29 R HN 0.316 nan 8.270 nan 0.000 0.467 30 G N 1.495 110.401 108.800 0.176 0.000 2.408 30 G HA2 -0.193 3.818 3.960 0.084 0.000 0.217 30 G HA3 -0.193 3.818 3.960 0.084 0.000 0.217 30 G C 1.144 176.104 174.900 0.100 0.000 1.150 30 G CA 0.442 45.650 45.100 0.179 0.000 0.776 30 G HN 0.328 nan 8.290 nan 0.000 0.542 31 K N 0.143 120.586 120.400 0.071 0.000 2.103 31 K HA 0.010 4.380 4.320 0.084 0.000 0.204 31 K C 2.662 179.274 176.600 0.020 0.000 1.052 31 K CA 0.837 57.122 56.287 -0.003 0.000 0.945 31 K CB -0.131 32.404 32.500 0.058 0.000 0.722 31 K HN 0.303 nan 8.250 nan 0.000 0.443 32 Q N -0.178 119.698 119.800 0.127 0.000 2.135 32 Q HA -0.237 4.154 4.340 0.084 0.000 0.204 32 Q C 1.930 177.965 176.000 0.058 0.000 0.981 32 Q CA 1.761 57.661 55.803 0.161 0.000 0.856 32 Q CB -0.272 28.543 28.738 0.129 0.000 0.902 32 Q HN 0.408 nan 8.270 nan 0.000 0.425 33 Y N 0.964 121.156 120.300 -0.181 0.000 2.200 33 Y HA -0.189 4.411 4.550 0.083 0.000 0.290 33 Y C 2.261 177.999 175.900 -0.271 0.000 1.137 33 Y CA 1.201 59.084 58.100 -0.363 0.000 1.163 33 Y CB -0.455 37.498 38.460 -0.846 0.000 0.988 33 Y HN 0.068 nan 8.280 nan 0.000 0.518 34 A N -0.004 122.625 122.820 -0.318 0.000 1.892 34 A HA -0.261 4.109 4.320 0.084 0.000 0.218 34 A C 1.995 179.295 177.584 -0.473 0.000 1.188 34 A CA 2.174 53.939 52.037 -0.453 0.000 0.631 34 A CB -1.556 17.179 19.000 -0.443 0.000 0.822 34 A HN 0.648 nan 8.150 nan 0.000 0.447 35 Y N -0.316 119.876 120.300 -0.181 0.000 2.242 35 Y HA -0.015 4.586 4.550 0.084 0.000 0.291 35 Y C 2.908 178.701 175.900 -0.179 0.000 1.137 35 Y CA 0.539 58.553 58.100 -0.143 0.000 1.181 35 Y CB -0.818 37.591 38.460 -0.084 0.000 0.989 35 Y HN 0.324 nan 8.280 nan 0.000 0.527 36 A N -0.418 122.339 122.820 -0.104 0.000 1.969 36 A HA -0.134 4.237 4.320 0.084 0.000 0.218 36 A C 2.188 179.633 177.584 -0.232 0.000 1.169 36 A CA 1.419 53.366 52.037 -0.150 0.000 0.635 36 A CB -0.937 17.957 19.000 -0.177 0.000 0.810 36 A HN 0.414 nan 8.150 nan 0.000 0.445 37 L N -0.277 120.668 121.223 -0.464 0.000 2.056 37 L HA 0.015 4.406 4.340 0.084 0.000 0.207 37 L C 2.648 179.417 176.870 -0.168 0.000 1.078 37 L CA 2.067 56.657 54.840 -0.417 0.000 0.749 37 L CB -0.850 40.805 42.059 -0.673 0.000 0.901 37 L HN 0.320 nan 8.230 nan 0.000 0.433 38 A N -0.159 122.565 122.820 -0.160 0.000 1.892 38 A HA -0.306 4.065 4.320 0.084 0.000 0.218 38 A C 2.123 179.670 177.584 -0.062 0.000 1.188 38 A CA 2.409 54.395 52.037 -0.085 0.000 0.631 38 A CB -1.156 17.831 19.000 -0.022 0.000 0.822 38 A HN 0.715 nan 8.150 nan 0.000 0.447 39 N N -1.732 116.946 118.700 -0.037 0.000 2.166 39 N HA -0.123 4.667 4.740 0.084 0.000 0.186 39 N C 1.568 177.055 175.510 -0.038 0.000 1.019 39 N CA 1.322 54.353 53.050 -0.031 0.000 0.856 39 N CB -0.257 38.224 38.487 -0.010 0.000 0.993 39 N HN 0.546 nan 8.380 nan 0.000 0.426 40 F N 2.149 122.010 119.950 -0.149 0.000 2.075 40 F HA -0.138 4.437 4.527 0.081 0.000 0.297 40 F C 1.968 177.657 175.800 -0.184 0.000 1.113 40 F CA 1.128 59.038 58.000 -0.150 0.000 1.218 40 F CB -0.199 38.700 39.000 -0.167 0.000 0.984 40 F HN -0.082 nan 8.300 nan 0.000 0.472 41 I N 0.701 121.101 120.570 -0.283 0.000 2.208 41 I HA -0.285 3.936 4.170 0.084 0.000 0.245 41 I C 2.517 178.421 176.117 -0.354 0.000 1.097 41 I CA 1.510 62.560 61.300 -0.417 0.000 1.363 41 I CB -1.514 36.330 38.000 -0.261 0.000 1.051 41 I HN 0.184 nan 8.210 nan 0.000 0.413 42 R N 1.849 122.211 120.500 -0.230 0.000 2.083 42 R HA -0.164 4.226 4.340 0.084 0.000 0.237 42 R C 2.538 178.720 176.300 -0.197 0.000 1.137 42 R CA 2.182 58.180 56.100 -0.170 0.000 0.951 42 R CB -0.744 29.491 30.300 -0.108 0.000 0.851 42 R HN 0.479 nan 8.270 nan 0.000 0.434 43 S N -0.239 115.317 115.700 -0.240 0.000 2.469 43 S HA -0.124 4.397 4.470 0.084 0.000 0.238 43 S C 1.529 175.965 174.600 -0.273 0.000 0.998 43 S CA 0.739 58.804 58.200 -0.225 0.000 0.957 43 S CB -0.217 62.860 63.200 -0.205 0.000 0.764 43 S HN 0.362 nan 8.310 nan 0.000 0.514 44 Q N 0.999 120.567 119.800 -0.387 0.000 2.369 44 Q HA 0.146 4.536 4.340 0.084 0.000 0.206 44 Q C 1.435 177.335 176.000 -0.168 0.000 0.963 44 Q CA 0.748 56.361 55.803 -0.317 0.000 0.894 44 Q CB -0.890 27.599 28.738 -0.415 0.000 0.965 44 Q HN 0.845 nan 8.270 nan 0.000 0.475 45 G N 1.956 110.664 108.800 -0.152 0.000 2.333 45 G HA2 -0.260 3.750 3.960 0.084 0.000 0.296 45 G HA3 -0.260 3.750 3.960 0.084 0.000 0.296 45 G C -0.098 174.759 174.900 -0.073 0.000 1.059 45 G CA 0.110 45.152 45.100 -0.096 0.000 1.050 45 G HN 0.288 nan 8.290 nan 0.000 0.508 46 I N 0.390 120.911 120.570 -0.082 0.000 2.428 46 I HA 0.300 4.521 4.170 0.084 0.000 0.296 46 I C 1.660 177.752 176.117 -0.042 0.000 0.985 46 I CA -0.132 61.138 61.300 -0.051 0.000 1.260 46 I CB 1.678 39.647 38.000 -0.052 0.000 1.389 46 I HN 0.278 nan 8.210 nan 0.000 0.484 47 S N 2.357 118.042 115.700 -0.025 0.000 2.421 47 S HA 0.058 4.578 4.470 0.084 0.000 0.224 47 S C 0.579 175.172 174.600 -0.012 0.000 1.035 47 S CA 0.004 58.193 58.200 -0.019 0.000 0.953 47 S CB -0.020 63.172 63.200 -0.013 0.000 0.810 47 S HN 0.688 nan 8.310 nan 0.000 0.497 48 S N 0.905 116.600 115.700 -0.008 0.000 2.672 48 S HA 0.754 5.274 4.470 0.084 0.000 0.291 48 S C -1.248 173.350 174.600 -0.004 0.000 1.145 48 S CA -0.810 57.389 58.200 -0.001 0.000 1.013 48 S CB 1.753 64.958 63.200 0.008 0.000 1.017 48 S HN 0.359 nan 8.310 nan 0.000 0.487 49 L N 1.846 123.065 121.223 -0.006 0.000 2.408 49 L HA 0.641 5.032 4.340 0.084 0.000 0.268 49 L C -1.219 175.642 176.870 -0.015 0.000 0.986 49 L CA -0.429 54.400 54.840 -0.020 0.000 0.820 49 L CB 1.967 44.004 42.059 -0.037 0.000 1.303 49 L HN 0.761 nan 8.230 nan 0.000 0.411 50 K N 4.088 124.449 120.400 -0.065 0.000 2.263 50 K HA 0.575 4.945 4.320 0.084 0.000 0.272 50 K C -1.332 175.163 176.600 -0.175 0.000 1.033 50 K CA -0.697 55.554 56.287 -0.060 0.000 0.884 50 K CB 1.786 34.243 32.500 -0.071 0.000 1.107 50 K HN 0.431 nan 8.250 nan 0.000 0.460 51 V N 4.216 124.153 119.914 0.038 0.000 2.370 51 V HA 0.314 4.485 4.120 0.084 0.000 0.279 51 V C -0.635 175.688 176.094 0.382 0.000 1.029 51 V CA -0.799 61.557 62.300 0.092 0.000 0.870 51 V CB 0.413 32.330 31.823 0.157 0.000 0.984 51 V HN 0.635 nan 8.190 nan 0.000 0.451 52 W N 3.142 124.512 121.300 0.116 0.000 2.606 52 W HA 0.766 5.476 4.660 0.082 0.000 0.332 52 W C 0.437 176.997 176.519 0.069 0.000 1.052 52 W CA -0.839 56.584 57.345 0.129 0.000 1.223 52 W CB 1.793 31.201 29.460 -0.087 0.000 1.383 52 W HN 0.697 nan 8.180 nan 0.000 0.524 53 T N -1.713 113.057 114.554 0.360 0.000 2.693 53 T HA 0.790 5.190 4.350 0.084 0.000 0.278 53 T C 0.136 174.929 174.700 0.155 0.000 0.994 53 T CA -0.579 61.622 62.100 0.167 0.000 1.033 53 T CB 1.451 70.359 68.868 0.067 0.000 1.342 53 T HN 0.297 nan 8.240 nan 0.000 0.538 54 S N -0.956 114.806 115.700 0.103 0.000 2.753 54 S HA 0.461 4.981 4.470 0.084 0.000 0.302 54 S C 0.339 174.988 174.600 0.081 0.000 1.104 54 S CA -0.777 57.479 58.200 0.094 0.000 0.968 54 S CB 0.343 63.697 63.200 0.256 0.000 1.278 54 S HN 0.757 nan 8.310 nan 0.000 0.549 55 H N -0.703 118.468 119.070 0.168 0.000 2.539 55 H HA 0.401 5.009 4.556 0.086 0.000 0.267 55 H C -0.298 175.089 175.328 0.098 0.000 0.982 55 H CA 0.067 56.186 56.048 0.119 0.000 1.146 55 H CB -0.303 29.508 29.762 0.081 0.000 1.382 55 H HN 0.341 nan 8.280 nan 0.000 0.577 56 M N 0.724 120.458 119.600 0.225 0.000 2.200 56 M HA 0.057 4.587 4.480 0.084 0.000 0.355 56 M C 1.519 177.884 176.300 0.108 0.000 1.283 56 M CA 0.154 55.542 55.300 0.148 0.000 1.124 56 M CB 1.033 33.739 32.600 0.178 0.000 1.625 56 M HN -0.063 nan 8.290 nan 0.000 0.463 57 K N 2.254 122.690 120.400 0.059 0.000 2.127 57 K HA -0.256 4.114 4.320 0.084 0.000 0.208 57 K C 1.633 178.242 176.600 0.015 0.000 1.047 57 K CA 1.962 58.270 56.287 0.036 0.000 0.927 57 K CB -0.291 32.219 32.500 0.016 0.000 0.716 57 K HN 0.654 nan 8.250 nan 0.000 0.450 58 R N 0.843 121.337 120.500 -0.009 0.000 2.120 58 R HA -0.096 4.295 4.340 0.084 0.000 0.234 58 R C 2.103 178.432 176.300 0.049 0.000 1.123 58 R CA 1.881 57.959 56.100 -0.035 0.000 0.975 58 R CB -1.049 29.091 30.300 -0.267 0.000 0.866 58 R HN 0.241 nan 8.270 nan 0.000 0.446 59 T N -0.333 114.259 114.554 0.063 0.000 2.894 59 T HA 0.082 4.482 4.350 0.084 0.000 0.258 59 T C 2.147 176.800 174.700 -0.079 0.000 1.043 59 T CA 0.688 62.802 62.100 0.024 0.000 1.141 59 T CB -0.325 68.535 68.868 -0.013 0.000 0.873 59 T HN 0.147 nan 8.240 nan 0.000 0.449 60 I N 1.711 122.234 120.570 -0.078 0.000 2.127 60 I HA -0.241 3.979 4.170 0.084 0.000 0.241 60 I C 3.084 179.073 176.117 -0.214 0.000 1.075 60 I CA 1.675 62.854 61.300 -0.202 0.000 1.334 60 I CB -0.515 37.479 38.000 -0.009 0.000 1.040 60 I HN 0.294 nan 8.210 nan 0.000 0.405 61 Q N -0.034 119.713 119.800 -0.088 0.000 2.181 61 Q HA -0.191 4.200 4.340 0.084 0.000 0.205 61 Q C 2.189 178.116 176.000 -0.123 0.000 0.980 61 Q CA 2.097 57.855 55.803 -0.075 0.000 0.862 61 Q CB -0.278 28.442 28.738 -0.030 0.000 0.905 61 Q HN 0.541 nan 8.270 nan 0.000 0.429 62 T N 0.699 115.188 114.554 -0.107 0.000 2.737 62 T HA -0.128 4.272 4.350 0.084 0.000 0.265 62 T C 1.935 176.519 174.700 -0.193 0.000 1.038 62 T CA 1.177 63.208 62.100 -0.117 0.000 1.144 62 T CB -0.280 68.582 68.868 -0.011 0.000 0.866 62 T HN 0.401 nan 8.240 nan 0.000 0.434 63 A N 1.871 124.534 122.820 -0.262 0.000 1.902 63 A HA -0.137 4.233 4.320 0.084 0.000 0.217 63 A C 2.250 179.709 177.584 -0.207 0.000 1.181 63 A CA 1.257 53.097 52.037 -0.328 0.000 0.623 63 A CB -0.468 18.068 19.000 -0.773 0.000 0.818 63 A HN 0.332 nan 8.150 nan 0.000 0.443 64 E N 0.002 120.091 120.200 -0.185 0.000 2.187 64 E HA -0.234 4.166 4.350 0.084 0.000 0.199 64 E C 2.168 178.750 176.600 -0.029 0.000 1.004 64 E CA 1.276 57.666 56.400 -0.018 0.000 0.813 64 E CB -0.501 29.193 29.700 -0.010 0.000 0.736 64 E HN 0.641 nan 8.360 nan 0.000 0.468 65 A N 0.834 123.564 122.820 -0.150 0.000 1.968 65 A HA -0.061 4.309 4.320 0.084 0.000 0.217 65 A C 2.296 179.860 177.584 -0.033 0.000 1.169 65 A CA 0.545 52.474 52.037 -0.181 0.000 0.638 65 A CB -0.481 18.179 19.000 -0.567 0.000 0.812 65 A HN 0.183 nan 8.150 nan 0.000 0.446 66 L N -1.141 120.054 121.223 -0.048 0.000 2.265 66 L HA -0.053 4.338 4.340 0.084 0.000 0.215 66 L C 2.088 178.979 176.870 0.035 0.000 1.117 66 L CA 0.823 55.656 54.840 -0.012 0.000 0.782 66 L CB -0.755 41.295 42.059 -0.015 0.000 0.914 66 L HN 0.590 nan 8.230 nan 0.000 0.441 67 G N 0.142 108.981 108.800 0.065 0.000 2.220 67 G HA2 -0.297 3.714 3.960 0.084 0.000 0.269 67 G HA3 -0.297 3.714 3.960 0.084 0.000 0.269 67 G C 0.418 175.363 174.900 0.075 0.000 0.977 67 G CA 0.479 45.623 45.100 0.073 0.000 0.634 67 G HN 0.360 nan 8.290 nan 0.000 0.539 68 V N -2.032 117.937 119.914 0.091 0.000 2.975 68 V HA 0.920 5.091 4.120 0.084 0.000 0.318 68 V C -1.538 174.639 176.094 0.138 0.000 1.077 68 V CA -2.005 60.348 62.300 0.088 0.000 1.000 68 V CB 1.620 33.482 31.823 0.065 0.000 1.066 68 V HN 0.187 nan 8.190 nan 0.000 0.452 69 P HA 0.339 nan 4.420 nan 0.000 0.272 69 P C -1.559 175.807 177.300 0.109 0.000 1.223 69 P CA 0.281 63.380 63.100 -0.002 0.000 0.784 69 P CB 0.352 32.035 31.700 -0.028 0.000 0.923 70 Y N -2.556 117.810 120.300 0.110 0.000 2.588 70 Y HA 0.626 5.225 4.550 0.083 0.000 0.343 70 Y C -0.629 175.389 175.900 0.197 0.000 1.065 70 Y CA -1.375 56.826 58.100 0.169 0.000 1.038 70 Y CB 1.292 39.838 38.460 0.144 0.000 1.297 70 Y HN 0.258 nan 8.280 nan 0.000 0.467 71 E N 1.738 122.215 120.200 0.461 0.000 2.166 71 E HA 0.305 4.705 4.350 0.084 0.000 0.275 71 E C -1.343 175.494 176.600 0.395 0.000 0.941 71 E CA -1.073 55.517 56.400 0.316 0.000 0.784 71 E CB 1.828 31.710 29.700 0.303 0.000 1.115 71 E HN 0.560 nan 8.360 nan 0.000 0.399 72 Q N 2.416 122.343 119.800 0.212 0.000 2.360 72 Q HA 0.207 4.597 4.340 0.084 0.000 0.254 72 Q C -1.262 174.686 176.000 -0.088 0.000 0.975 72 Q CA -0.383 55.511 55.803 0.152 0.000 0.912 72 Q CB 0.825 29.683 28.738 0.201 0.000 1.212 72 Q HN 0.372 nan 8.270 nan 0.000 0.452 73 W N 2.239 123.360 121.300 -0.299 0.000 2.433 73 W HA 0.299 5.012 4.660 0.089 0.000 0.315 73 W C 1.142 177.408 176.519 -0.422 0.000 1.087 73 W CA -0.755 56.388 57.345 -0.337 0.000 1.205 73 W CB 1.011 30.299 29.460 -0.287 0.000 1.288 73 W HN 0.574 nan 8.180 nan 0.000 0.504 74 K N 2.280 122.589 120.400 -0.152 0.000 2.155 74 K HA -0.073 4.297 4.320 0.084 0.000 0.203 74 K C 1.786 178.432 176.600 0.076 0.000 1.052 74 K CA 1.440 57.709 56.287 -0.029 0.000 0.948 74 K CB 0.040 32.643 32.500 0.173 0.000 0.728 74 K HN 0.552 nan 8.250 nan 0.000 0.448 75 A N 0.957 123.853 122.820 0.126 0.000 2.172 75 A HA -0.015 4.356 4.320 0.084 0.000 0.216 75 A C 1.670 179.309 177.584 0.091 0.000 1.154 75 A CA 0.743 52.848 52.037 0.113 0.000 0.701 75 A CB -0.302 18.787 19.000 0.149 0.000 0.789 75 A HN 0.329 nan 8.150 nan 0.000 0.465 76 L N -0.170 121.115 121.223 0.104 0.000 2.611 76 L HA 0.084 4.475 4.340 0.084 0.000 0.229 76 L C -0.069 176.928 176.870 0.211 0.000 1.137 76 L CA -0.494 54.411 54.840 0.107 0.000 0.901 76 L CB -0.445 41.655 42.059 0.068 0.000 1.098 76 L HN 0.217 nan 8.230 nan 0.000 0.456 77 N N 1.224 120.022 118.700 0.163 0.000 2.479 77 N HA 0.010 4.801 4.740 0.084 0.000 0.257 77 N C 0.225 175.776 175.510 0.069 0.000 1.232 77 N CA 0.084 53.218 53.050 0.140 0.000 0.920 77 N CB 0.565 39.097 38.487 0.076 0.000 1.105 77 N HN 0.028 nan 8.380 nan 0.000 0.444 78 E N 0.945 121.023 120.200 -0.203 0.000 2.408 78 E HA 0.093 4.493 4.350 0.084 0.000 0.259 78 E C -0.035 176.485 176.600 -0.133 0.000 1.110 78 E CA -0.306 55.958 56.400 -0.226 0.000 0.929 78 E CB 0.459 29.843 29.700 -0.527 0.000 0.971 78 E HN 0.480 nan 8.360 nan 0.000 0.438 79 I N 2.386 122.880 120.570 -0.126 0.000 2.775 79 I HA -0.095 4.125 4.170 0.084 0.000 0.290 79 I C -0.192 175.854 176.117 -0.119 0.000 1.203 79 I CA 0.434 61.639 61.300 -0.159 0.000 1.433 79 I CB 0.405 38.234 38.000 -0.285 0.000 1.354 79 I HN 0.513 nan 8.210 nan 0.000 0.579 80 D N 5.785 126.124 120.400 -0.100 0.000 2.316 80 D HA 0.313 5.003 4.640 0.084 0.000 0.245 80 D C 0.589 176.871 176.300 -0.031 0.000 1.171 80 D CA 0.029 53.989 54.000 -0.066 0.000 0.856 80 D CB 1.536 42.299 40.800 -0.061 0.000 1.090 80 D HN 0.576 nan 8.370 nan 0.000 0.476 81 A N 3.342 126.167 122.820 0.008 0.000 2.238 81 A HA 0.456 4.826 4.320 0.084 0.000 0.208 81 A C 1.521 179.140 177.584 0.059 0.000 1.177 81 A CA 0.706 52.813 52.037 0.117 0.000 0.804 81 A CB -0.833 18.226 19.000 0.098 0.000 0.823 81 A HN 0.868 nan 8.150 nan 0.000 0.482 82 G N -0.486 108.308 108.800 -0.009 0.000 2.583 82 G HA2 -0.361 3.649 3.960 0.084 0.000 0.292 82 G HA3 -0.361 3.649 3.960 0.084 0.000 0.292 82 G C 1.291 176.133 174.900 -0.098 0.000 1.203 82 G CA 1.698 46.771 45.100 -0.045 0.000 0.987 82 G HN 1.425 nan 8.290 nan 0.000 0.554 83 V N -1.989 117.833 119.914 -0.153 0.000 2.720 83 V HA -0.090 4.080 4.120 0.084 0.000 0.256 83 V C 2.539 178.481 176.094 -0.254 0.000 1.082 83 V CA 2.584 64.771 62.300 -0.189 0.000 1.101 83 V CB -1.263 30.419 31.823 -0.236 0.000 0.693 83 V HN 1.078 nan 8.190 nan 0.000 0.479 84 C N 0.403 119.477 119.300 -0.377 0.000 2.613 84 C HA 0.268 4.778 4.460 0.084 0.000 0.273 84 C C 1.023 175.910 174.990 -0.173 0.000 1.304 84 C CA -0.813 57.984 59.018 -0.367 0.000 1.702 84 C CB -1.816 25.463 27.740 -0.769 0.000 1.792 84 C HN 0.504 nan 8.230 nan 0.000 0.588 85 E N 1.590 121.721 120.200 -0.116 0.000 2.413 85 E HA 0.009 4.409 4.350 0.084 0.000 0.263 85 E C 0.626 177.189 176.600 -0.062 0.000 1.015 85 E CA 0.557 56.914 56.400 -0.071 0.000 0.916 85 E CB 0.183 29.847 29.700 -0.060 0.000 0.947 85 E HN 0.511 nan 8.360 nan 0.000 0.440 86 E N 0.221 120.386 120.200 -0.057 0.000 3.286 86 E HA -0.249 4.151 4.350 0.084 0.000 0.292 86 E C -0.082 176.486 176.600 -0.053 0.000 0.928 86 E CA 0.584 56.951 56.400 -0.054 0.000 0.982 86 E CB -1.068 28.604 29.700 -0.046 0.000 1.500 86 E HN 0.478 nan 8.360 nan 0.000 0.441 87 M N 0.347 119.913 119.600 -0.057 0.000 2.654 87 M HA 0.308 4.838 4.480 0.084 0.000 0.310 87 M C 0.885 177.137 176.300 -0.079 0.000 1.211 87 M CA -0.399 54.876 55.300 -0.043 0.000 0.947 87 M CB 1.471 34.067 32.600 -0.008 0.000 1.647 87 M HN 0.075 nan 8.290 nan 0.000 0.481 88 T N -2.187 112.332 114.554 -0.058 0.000 2.881 88 T HA 0.297 4.697 4.350 0.084 0.000 0.278 88 T C 0.646 175.324 174.700 -0.037 0.000 0.982 88 T CA -0.436 61.597 62.100 -0.112 0.000 0.989 88 T CB 0.617 69.458 68.868 -0.045 0.000 1.058 88 T HN 0.468 nan 8.240 nan 0.000 0.529 89 Y N 0.374 120.728 120.300 0.090 0.000 2.200 89 Y HA 0.007 4.607 4.550 0.083 0.000 0.290 89 Y C 2.763 178.637 175.900 -0.043 0.000 1.137 89 Y CA 1.108 59.276 58.100 0.114 0.000 1.163 89 Y CB -0.609 37.962 38.460 0.185 0.000 0.988 89 Y HN 0.671 nan 8.280 nan 0.000 0.518 90 E N 0.224 120.490 120.200 0.109 0.000 2.051 90 E HA -0.250 4.150 4.350 0.084 0.000 0.192 90 E C 2.136 178.740 176.600 0.006 0.000 0.991 90 E CA 1.245 57.647 56.400 0.003 0.000 0.799 90 E CB -0.314 29.395 29.700 0.015 0.000 0.748 90 E HN 0.611 nan 8.360 nan 0.000 0.449 91 E N 0.466 120.706 120.200 0.068 0.000 2.118 91 E HA -0.174 4.227 4.350 0.084 0.000 0.195 91 E C 2.168 178.893 176.600 0.207 0.000 0.992 91 E CA 0.830 57.320 56.400 0.149 0.000 0.804 91 E CB -0.039 29.723 29.700 0.103 0.000 0.741 91 E HN 0.220 nan 8.360 nan 0.000 0.458 92 I N 0.490 121.154 120.570 0.158 0.000 2.233 92 I HA -0.255 3.965 4.170 0.084 0.000 0.243 92 I C 2.596 178.774 176.117 0.102 0.000 1.093 92 I CA 0.973 62.411 61.300 0.231 0.000 1.380 92 I CB -0.365 37.825 38.000 0.317 0.000 1.067 92 I HN 0.148 nan 8.210 nan 0.000 0.413 93 Q N 0.509 120.182 119.800 -0.212 0.000 2.096 93 Q HA -0.287 4.103 4.340 0.084 0.000 0.204 93 Q C 2.141 178.035 176.000 -0.176 0.000 0.982 93 Q CA 1.945 57.517 55.803 -0.385 0.000 0.850 93 Q CB -0.182 28.227 28.738 -0.548 0.000 0.901 93 Q HN 0.523 nan 8.270 nan 0.000 0.422 94 E N 0.063 120.163 120.200 -0.168 0.000 2.015 94 E HA -0.184 4.217 4.350 0.084 0.000 0.191 94 E C 1.682 178.051 176.600 -0.385 0.000 0.991 94 E CA 0.919 57.142 56.400 -0.295 0.000 0.802 94 E CB 0.105 29.558 29.700 -0.412 0.000 0.759 94 E HN 0.494 nan 8.360 nan 0.000 0.447 95 H N -2.055 116.916 119.070 -0.164 0.000 2.551 95 H HA 0.013 4.620 4.556 0.084 0.000 0.266 95 H C 0.024 174.972 175.328 -0.634 0.000 0.964 95 H CA 0.619 56.435 56.048 -0.386 0.000 1.180 95 H CB 0.454 29.936 29.762 -0.468 0.000 1.408 95 H HN 0.230 nan 8.280 nan 0.000 0.563 96 Y N 0.415 120.778 120.300 0.104 0.000 2.558 96 Y HA 0.207 4.808 4.550 0.085 0.000 0.316 96 Y C -1.867 174.119 175.900 0.143 0.000 0.967 96 Y CA -2.103 56.073 58.100 0.127 0.000 1.126 96 Y CB 1.070 39.610 38.460 0.135 0.000 1.155 96 Y HN 0.047 nan 8.280 nan 0.000 0.628 97 P HA -0.120 nan 4.420 nan 0.000 0.221 97 P C 1.186 178.599 177.300 0.189 0.000 1.150 97 P CA 1.252 64.430 63.100 0.130 0.000 0.800 97 P CB 0.832 32.550 31.700 0.029 0.000 0.787 98 E N 0.775 121.087 120.200 0.186 0.000 2.028 98 E HA -0.157 4.243 4.350 0.084 0.000 0.190 98 E C 1.985 178.692 176.600 0.178 0.000 0.984 98 E CA 1.343 57.839 56.400 0.159 0.000 0.800 98 E CB -0.618 29.171 29.700 0.148 0.000 0.758 98 E HN 0.092 nan 8.360 nan 0.000 0.448 99 E N -0.092 120.286 120.200 0.297 0.000 2.038 99 E HA -0.156 4.244 4.350 0.084 0.000 0.195 99 E C 1.868 178.615 176.600 0.245 0.000 1.000 99 E CA 1.143 57.759 56.400 0.360 0.000 0.803 99 E CB -0.580 29.476 29.700 0.593 0.000 0.750 99 E HN 0.269 nan 8.360 nan 0.000 0.448 100 F N 0.958 121.068 119.950 0.266 0.000 2.091 100 F HA -0.290 4.288 4.527 0.085 0.000 0.299 100 F C 2.159 177.968 175.800 0.014 0.000 1.103 100 F CA 1.788 59.917 58.000 0.215 0.000 1.228 100 F CB -0.342 38.782 39.000 0.206 0.000 0.984 100 F HN 0.053 nan 8.300 nan 0.000 0.477 101 A N -0.054 122.889 122.820 0.206 0.000 1.969 101 A HA -0.086 4.285 4.320 0.084 0.000 0.218 101 A C 2.225 179.723 177.584 -0.143 0.000 1.169 101 A CA 1.449 53.519 52.037 0.054 0.000 0.635 101 A CB -0.994 18.061 19.000 0.091 0.000 0.810 101 A HN 0.493 nan 8.150 nan 0.000 0.445 102 L N -1.235 119.816 121.223 -0.287 0.000 2.109 102 L HA -0.111 4.280 4.340 0.084 0.000 0.207 102 L C 2.756 179.162 176.870 -0.774 0.000 1.086 102 L CA 1.340 55.863 54.840 -0.528 0.000 0.760 102 L CB -0.395 41.237 42.059 -0.713 0.000 0.910 102 L HN 0.440 nan 8.230 nan 0.000 0.437 103 R N 0.208 120.173 120.500 -0.892 0.000 2.081 103 R HA -0.183 4.208 4.340 0.084 0.000 0.235 103 R C 1.763 177.890 176.300 -0.289 0.000 1.131 103 R CA 1.597 57.354 56.100 -0.571 0.000 0.960 103 R CB -0.138 29.898 30.300 -0.440 0.000 0.856 103 R HN 0.336 nan 8.270 nan 0.000 0.436 104 D N 0.307 120.538 120.400 -0.281 0.000 2.309 104 D HA -0.153 4.537 4.640 0.084 0.000 0.212 104 D C 1.789 178.045 176.300 -0.072 0.000 0.968 104 D CA 1.197 55.106 54.000 -0.151 0.000 0.882 104 D CB 0.219 40.935 40.800 -0.139 0.000 0.918 104 D HN 0.498 nan 8.370 nan 0.000 0.503 105 Q N 0.065 119.808 119.800 -0.096 0.000 2.212 105 Q HA -0.009 4.381 4.340 0.084 0.000 0.199 105 Q C 0.205 176.203 176.000 -0.005 0.000 0.950 105 Q CA 0.914 56.689 55.803 -0.046 0.000 0.863 105 Q CB 0.337 29.044 28.738 -0.052 0.000 0.944 105 Q HN -0.125 nan 8.270 nan 0.000 0.465 106 D N -0.160 120.241 120.400 0.001 0.000 2.586 106 D HA 0.149 4.840 4.640 0.084 0.000 0.254 106 D C -0.275 176.084 176.300 0.098 0.000 1.248 106 D CA -0.212 53.831 54.000 0.072 0.000 0.843 106 D CB 0.337 41.192 40.800 0.090 0.000 1.332 106 D HN 0.177 nan 8.370 nan 0.000 0.523 107 K N 1.154 121.606 120.400 0.087 0.000 2.360 107 K HA -0.176 4.194 4.320 0.084 0.000 0.201 107 K C 1.101 177.786 176.600 0.142 0.000 1.046 107 K CA 0.821 57.144 56.287 0.060 0.000 0.945 107 K CB 0.107 32.580 32.500 -0.045 0.000 0.750 107 K HN 0.343 nan 8.250 nan 0.000 0.464 108 Y N 0.804 121.121 120.300 0.028 0.000 2.243 108 Y HA -0.017 4.583 4.550 0.084 0.000 0.293 108 Y C 1.478 177.436 175.900 0.098 0.000 1.124 108 Y CA 1.357 59.492 58.100 0.058 0.000 1.159 108 Y CB 0.302 38.773 38.460 0.018 0.000 1.008 108 Y HN -0.077 nan 8.280 nan 0.000 0.527 109 R N -1.650 118.880 120.500 0.050 0.000 2.334 109 R HA 0.017 4.407 4.340 0.084 0.000 0.216 109 R C -0.519 175.771 176.300 -0.017 0.000 0.905 109 R CA -0.205 55.869 56.100 -0.043 0.000 1.064 109 R CB -0.033 30.291 30.300 0.040 0.000 1.046 109 R HN 0.148 nan 8.270 nan 0.000 0.508 110 Y N 2.278 122.524 120.300 -0.091 0.000 2.359 110 Y HA 0.146 4.746 4.550 0.083 0.000 0.330 110 Y C -0.113 175.673 175.900 -0.189 0.000 1.143 110 Y CA -0.375 57.646 58.100 -0.131 0.000 1.318 110 Y CB 0.514 38.880 38.460 -0.157 0.000 1.234 110 Y HN -0.190 nan 8.280 nan 0.000 0.522 111 R N 5.183 125.082 120.500 -1.001 0.000 2.494 111 R HA 0.264 4.654 4.340 0.084 0.000 0.305 111 R C -1.395 174.391 176.300 -0.855 0.000 0.959 111 R CA -0.999 54.684 56.100 -0.695 0.000 0.864 111 R CB 1.308 31.362 30.300 -0.410 0.000 1.159 111 R HN 0.544 nan 8.270 nan 0.000 0.446 112 Y N 2.270 122.345 120.300 -0.376 0.000 2.357 112 Y HA 0.130 4.731 4.550 0.085 0.000 0.340 112 Y C -1.687 174.084 175.900 -0.214 0.000 1.260 112 Y CA -1.980 55.999 58.100 -0.202 0.000 1.425 112 Y CB 0.155 38.553 38.460 -0.103 0.000 1.326 112 Y HN 0.377 nan 8.280 nan 0.000 0.580 113 P HA -0.030 nan 4.420 nan 0.000 0.261 113 P C -0.626 176.649 177.300 -0.041 0.000 1.183 113 P CA 0.803 63.889 63.100 -0.022 0.000 0.761 113 P CB 0.158 31.852 31.700 -0.010 0.000 0.785 114 K N 0.254 120.627 120.400 -0.046 0.000 3.192 114 K HA -0.128 4.243 4.320 0.084 0.000 0.278 114 K C 0.610 177.181 176.600 -0.049 0.000 1.164 114 K CA 0.753 57.013 56.287 -0.044 0.000 0.816 114 K CB -1.978 30.501 32.500 -0.036 0.000 1.256 114 K HN 0.734 nan 8.250 nan 0.000 0.497 115 G N 0.301 109.064 108.800 -0.061 0.000 2.730 115 G HA2 0.563 4.574 3.960 0.084 0.000 0.289 115 G HA3 0.563 4.574 3.960 0.084 0.000 0.289 115 G C -1.083 173.751 174.900 -0.110 0.000 1.341 115 G CA -0.868 44.195 45.100 -0.061 0.000 0.932 115 G HN 0.122 nan 8.290 nan 0.000 0.481 116 E N -0.271 119.858 120.200 -0.118 0.000 2.250 116 E HA 0.510 4.911 4.350 0.084 0.000 0.269 116 E C 0.213 176.689 176.600 -0.206 0.000 1.018 116 E CA -0.611 55.697 56.400 -0.152 0.000 0.873 116 E CB 1.627 31.244 29.700 -0.139 0.000 1.134 116 E HN 0.524 nan 8.360 nan 0.000 0.403 117 S N 0.273 115.841 115.700 -0.220 0.000 2.745 117 S HA 0.203 4.724 4.470 0.084 0.000 0.292 117 S C 0.497 174.938 174.600 -0.265 0.000 1.127 117 S CA -0.548 57.510 58.200 -0.237 0.000 1.007 117 S CB 0.257 63.319 63.200 -0.229 0.000 1.165 117 S HN 0.551 nan 8.310 nan 0.000 0.544 118 Y N 0.473 120.603 120.300 -0.282 0.000 2.263 118 Y HA 0.015 4.614 4.550 0.083 0.000 0.292 118 Y C 2.756 178.411 175.900 -0.409 0.000 1.130 118 Y CA 1.824 59.775 58.100 -0.248 0.000 1.179 118 Y CB -0.256 38.136 38.460 -0.113 0.000 0.998 118 Y HN 0.904 nan 8.280 nan 0.000 0.532 119 E N 0.192 119.978 120.200 -0.689 0.000 2.085 119 E HA -0.242 4.158 4.350 0.084 0.000 0.194 119 E C 1.426 177.886 176.600 -0.234 0.000 0.994 119 E CA 1.650 57.644 56.400 -0.678 0.000 0.801 119 E CB -0.007 29.260 29.700 -0.721 0.000 0.743 119 E HN 0.414 nan 8.360 nan 0.000 0.453 120 D N 0.576 120.852 120.400 -0.207 0.000 2.092 120 D HA -0.187 4.504 4.640 0.084 0.000 0.193 120 D C 1.988 178.235 176.300 -0.088 0.000 0.994 120 D CA 0.758 54.682 54.000 -0.127 0.000 0.828 120 D CB -0.472 40.248 40.800 -0.133 0.000 0.963 120 D HN 0.190 nan 8.370 nan 0.000 0.450 121 L N 0.813 121.975 121.223 -0.103 0.000 2.042 121 L HA -0.163 4.227 4.340 0.084 0.000 0.210 121 L C 2.202 179.070 176.870 -0.004 0.000 1.076 121 L CA 1.355 56.159 54.840 -0.060 0.000 0.749 121 L CB -0.587 41.413 42.059 -0.099 0.000 0.893 121 L HN -0.103 nan 8.230 nan 0.000 0.432 122 V N -0.341 119.589 119.914 0.027 0.000 2.233 122 V HA -0.332 3.839 4.120 0.084 0.000 0.247 122 V C 2.662 178.768 176.094 0.021 0.000 1.050 122 V CA 2.112 64.451 62.300 0.064 0.000 1.010 122 V CB -0.821 31.090 31.823 0.148 0.000 0.637 122 V HN 0.612 nan 8.190 nan 0.000 0.444 123 Q N 0.396 120.202 119.800 0.009 0.000 2.096 123 Q HA -0.277 4.114 4.340 0.084 0.000 0.204 123 Q C 2.431 178.427 176.000 -0.006 0.000 0.982 123 Q CA 2.314 58.116 55.803 -0.001 0.000 0.850 123 Q CB -0.314 28.419 28.738 -0.007 0.000 0.901 123 Q HN 0.641 nan 8.270 nan 0.000 0.422 124 R N -0.166 120.330 120.500 -0.007 0.000 2.152 124 R HA -0.067 4.324 4.340 0.084 0.000 0.232 124 R C 2.170 178.477 176.300 0.011 0.000 1.117 124 R CA 0.952 57.053 56.100 0.003 0.000 0.981 124 R CB -0.121 30.177 30.300 -0.002 0.000 0.870 124 R HN 0.287 nan 8.270 nan 0.000 0.451 125 L N 0.236 121.458 121.223 -0.002 0.000 2.558 125 L HA 0.050 4.441 4.340 0.084 0.000 0.225 125 L C 1.773 178.611 176.870 -0.054 0.000 1.128 125 L CA 0.346 55.175 54.840 -0.019 0.000 0.868 125 L CB -0.176 41.873 42.059 -0.017 0.000 1.006 125 L HN 0.262 nan 8.230 nan 0.000 0.454 126 E N 1.059 121.229 120.200 -0.050 0.000 2.048 126 E HA -0.246 4.154 4.350 0.084 0.000 0.202 126 E C -0.642 175.928 176.600 -0.051 0.000 1.021 126 E CA 1.815 58.169 56.400 -0.076 0.000 0.825 126 E CB -1.051 28.622 29.700 -0.044 0.000 0.756 126 E HN 0.445 nan 8.360 nan 0.000 0.454 127 P HA -0.129 nan 4.420 nan 0.000 0.218 127 P C 1.556 178.906 177.300 0.083 0.000 1.148 127 P CA 1.206 64.351 63.100 0.075 0.000 0.822 127 P CB 0.011 31.788 31.700 0.128 0.000 0.784 128 V N 0.214 120.113 119.914 -0.025 0.000 2.379 128 V HA -0.180 3.990 4.120 0.084 0.000 0.245 128 V C 2.735 178.778 176.094 -0.085 0.000 1.044 128 V CA 1.374 63.513 62.300 -0.269 0.000 1.036 128 V CB -0.954 30.663 31.823 -0.342 0.000 0.664 128 V HN 0.002 nan 8.190 nan 0.000 0.453 129 I N -0.772 119.733 120.570 -0.108 0.000 2.315 129 I HA -0.261 3.959 4.170 0.084 0.000 0.248 129 I C 2.523 178.587 176.117 -0.088 0.000 1.117 129 I CA 1.643 62.833 61.300 -0.182 0.000 1.404 129 I CB -0.243 37.434 38.000 -0.539 0.000 1.071 129 I HN 0.285 nan 8.210 nan 0.000 0.419 130 M N 0.053 119.621 119.600 -0.055 0.000 2.086 130 M HA -0.248 4.282 4.480 0.084 0.000 0.261 130 M C 2.292 178.659 176.300 0.112 0.000 1.067 130 M CA 1.853 57.164 55.300 0.019 0.000 1.116 130 M CB -0.378 32.238 32.600 0.028 0.000 1.348 130 M HN 0.096 nan 8.290 nan 0.000 0.407 131 E N 0.721 121.022 120.200 0.169 0.000 2.072 131 E HA -0.181 4.220 4.350 0.084 0.000 0.191 131 E C 1.718 178.530 176.600 0.353 0.000 0.985 131 E CA 1.094 57.668 56.400 0.290 0.000 0.801 131 E CB -0.269 29.666 29.700 0.391 0.000 0.750 131 E HN 0.243 nan 8.360 nan 0.000 0.452 132 L N 0.920 122.353 121.223 0.349 0.000 2.079 132 L HA -0.132 4.259 4.340 0.084 0.000 0.210 132 L C 2.095 179.100 176.870 0.226 0.000 1.081 132 L CA 1.906 56.913 54.840 0.279 0.000 0.752 132 L CB -0.603 41.640 42.059 0.306 0.000 0.896 132 L HN 0.149 nan 8.230 nan 0.000 0.433 133 E N 0.078 120.415 120.200 0.229 0.000 2.268 133 E HA -0.174 4.227 4.350 0.084 0.000 0.195 133 E C 1.720 178.412 176.600 0.155 0.000 0.995 133 E CA 0.773 57.303 56.400 0.217 0.000 0.836 133 E CB -0.014 29.797 29.700 0.185 0.000 0.763 133 E HN 0.593 nan 8.360 nan 0.000 0.491 134 R N -0.497 120.093 120.500 0.149 0.000 2.552 134 R HA 0.239 4.630 4.340 0.084 0.000 0.314 134 R C 0.072 176.446 176.300 0.123 0.000 1.041 134 R CA -0.334 55.841 56.100 0.124 0.000 1.076 134 R CB 0.362 30.735 30.300 0.121 0.000 1.290 134 R HN -0.066 nan 8.270 nan 0.000 0.563 135 Q N 0.166 120.034 119.800 0.114 0.000 2.572 135 Q HA 0.339 4.729 4.340 0.084 0.000 0.284 135 Q C -0.231 175.785 176.000 0.027 0.000 1.091 135 Q CA -0.758 55.096 55.803 0.086 0.000 0.840 135 Q CB 1.588 30.382 28.738 0.093 0.000 1.433 135 Q HN 0.036 nan 8.270 nan 0.000 0.471 136 E N 0.659 120.859 120.200 0.001 0.000 3.432 136 E HA 0.234 4.634 4.350 0.084 0.000 0.385 136 E C -0.225 176.335 176.600 -0.066 0.000 0.439 136 E CA -0.377 56.010 56.400 -0.022 0.000 2.317 136 E CB -0.232 29.464 29.700 -0.005 0.000 2.175 136 E HN 0.409 nan 8.360 nan 0.000 0.450 137 N N 1.156 119.825 118.700 -0.051 0.000 2.431 137 N HA 0.141 4.932 4.740 0.084 0.000 0.265 137 N C -0.663 174.790 175.510 -0.094 0.000 1.184 137 N CA 0.208 53.232 53.050 -0.044 0.000 0.943 137 N CB 0.841 39.344 38.487 0.025 0.000 1.080 137 N HN 0.001 nan 8.380 nan 0.000 0.477 138 V N 2.583 122.405 119.914 -0.154 0.000 2.789 138 V HA 0.382 4.552 4.120 0.084 0.000 0.311 138 V C -0.451 175.535 176.094 -0.180 0.000 1.073 138 V CA -0.977 61.128 62.300 -0.326 0.000 0.921 138 V CB 2.277 33.696 31.823 -0.673 0.000 1.009 138 V HN 0.399 nan 8.190 nan 0.000 0.426 139 L N 5.449 126.558 121.223 -0.190 0.000 2.325 139 L HA 0.722 5.112 4.340 0.084 0.000 0.281 139 L C -0.662 176.149 176.870 -0.100 0.000 1.004 139 L CA -0.058 54.754 54.840 -0.046 0.000 0.823 139 L CB 1.726 43.766 42.059 -0.032 0.000 1.236 139 L HN 0.447 nan 8.230 nan 0.000 0.415 140 V N 7.231 127.119 119.914 -0.043 0.000 2.277 140 V HA 0.359 4.529 4.120 0.084 0.000 0.269 140 V C 0.348 176.455 176.094 0.022 0.000 1.036 140 V CA -0.315 61.991 62.300 0.011 0.000 0.821 140 V CB 0.718 32.554 31.823 0.023 0.000 1.052 140 V HN 0.609 nan 8.190 nan 0.000 0.462 141 I N 5.739 126.323 120.570 0.022 0.000 2.278 141 I HA 0.258 4.479 4.170 0.084 0.000 0.296 141 I C 0.869 176.939 176.117 -0.079 0.000 1.121 141 I CA -0.046 61.245 61.300 -0.015 0.000 1.267 141 I CB -0.042 37.947 38.000 -0.018 0.000 1.447 141 I HN 0.812 nan 8.210 nan 0.000 0.509 142 C N 4.324 123.542 119.300 -0.137 0.000 3.808 142 C HA 0.641 5.151 4.460 0.084 0.000 0.158 142 C C 0.231 174.886 174.990 -0.558 0.000 2.878 142 C CA -0.540 58.283 59.018 -0.325 0.000 1.915 142 C CB 1.323 29.003 27.740 -0.101 0.000 3.549 142 C HN 0.575 nan 8.230 nan 0.000 0.438 143 H N -0.477 118.663 119.070 0.116 0.000 2.907 143 H HA 0.372 4.979 4.556 0.084 0.000 0.361 143 H C 0.435 175.812 175.328 0.082 0.000 1.194 143 H CA -0.127 56.001 56.048 0.133 0.000 1.152 143 H CB 1.412 31.262 29.762 0.145 0.000 1.867 143 H HN 0.765 nan 8.280 nan 0.000 0.561 144 Q N 1.006 120.935 119.800 0.214 0.000 2.045 144 Q HA -0.167 4.223 4.340 0.084 0.000 0.206 144 Q C 1.832 177.940 176.000 0.180 0.000 0.991 144 Q CA 2.239 58.133 55.803 0.152 0.000 0.851 144 Q CB -0.067 28.757 28.738 0.143 0.000 0.911 144 Q HN 0.727 nan 8.270 nan 0.000 0.418 145 A N -0.140 122.786 122.820 0.177 0.000 1.877 145 A HA -0.141 4.229 4.320 0.084 0.000 0.216 145 A C 2.249 179.943 177.584 0.184 0.000 1.186 145 A CA 1.627 53.769 52.037 0.175 0.000 0.620 145 A CB -0.880 18.044 19.000 -0.126 0.000 0.822 145 A HN 0.327 nan 8.150 nan 0.000 0.443 146 V N -0.201 119.800 119.914 0.145 0.000 2.255 146 V HA -0.351 3.820 4.120 0.084 0.000 0.247 146 V C 2.615 178.793 176.094 0.140 0.000 1.051 146 V CA 2.450 64.832 62.300 0.136 0.000 1.018 146 V CB -0.721 31.196 31.823 0.156 0.000 0.641 146 V HN 0.707 nan 8.190 nan 0.000 0.445 147 M N -0.562 119.117 119.600 0.132 0.000 2.149 147 M HA -0.234 4.297 4.480 0.084 0.000 0.261 147 M C 2.439 178.821 176.300 0.137 0.000 1.064 147 M CA 1.874 57.243 55.300 0.116 0.000 1.102 147 M CB -0.200 32.449 32.600 0.082 0.000 1.369 147 M HN 0.183 nan 8.290 nan 0.000 0.408 148 R N -0.914 119.681 120.500 0.158 0.000 2.096 148 R HA -0.140 4.251 4.340 0.084 0.000 0.235 148 R C 2.241 178.640 176.300 0.165 0.000 1.127 148 R CA 1.731 57.923 56.100 0.154 0.000 0.968 148 R CB -0.602 29.806 30.300 0.181 0.000 0.861 148 R HN 0.499 nan 8.270 nan 0.000 0.440 149 C N 0.499 119.920 119.300 0.201 0.000 2.446 149 C HA -0.016 4.494 4.460 0.084 0.000 0.277 149 C C 2.586 177.672 174.990 0.160 0.000 1.275 149 C CA 0.430 59.562 59.018 0.189 0.000 1.727 149 C CB -0.829 27.022 27.740 0.186 0.000 2.010 149 C HN 0.424 nan 8.230 nan 0.000 0.486 150 L N 0.121 121.442 121.223 0.164 0.000 2.027 150 L HA -0.133 4.258 4.340 0.084 0.000 0.206 150 L C 2.538 179.595 176.870 0.312 0.000 1.074 150 L CA 0.971 55.938 54.840 0.212 0.000 0.745 150 L CB -0.758 41.447 42.059 0.243 0.000 0.898 150 L HN 0.266 nan 8.230 nan 0.000 0.433 151 L N 0.244 121.616 121.223 0.249 0.000 2.131 151 L HA -0.151 4.239 4.340 0.084 0.000 0.210 151 L C 2.564 179.536 176.870 0.170 0.000 1.092 151 L CA 1.900 56.872 54.840 0.220 0.000 0.759 151 L CB -0.688 41.453 42.059 0.138 0.000 0.903 151 L HN 0.167 nan 8.230 nan 0.000 0.435 152 A N -1.704 121.198 122.820 0.137 0.000 1.929 152 A HA -0.239 4.132 4.320 0.084 0.000 0.216 152 A C 2.235 179.857 177.584 0.064 0.000 1.176 152 A CA 1.470 53.556 52.037 0.083 0.000 0.628 152 A CB -0.975 18.067 19.000 0.071 0.000 0.816 152 A HN 0.590 nan 8.150 nan 0.000 0.444 153 Y N -0.350 119.924 120.300 -0.044 0.000 2.089 153 Y HA -0.194 4.416 4.550 0.100 0.000 0.282 153 Y C 1.813 177.609 175.900 -0.173 0.000 1.139 153 Y CA 1.909 59.910 58.100 -0.166 0.000 1.123 153 Y CB -0.606 37.654 38.460 -0.333 0.000 0.980 153 Y HN 0.239 nan 8.280 nan 0.000 0.493 154 F N 0.163 120.047 119.950 -0.109 0.000 2.408 154 F HA -0.097 4.454 4.527 0.039 0.000 0.300 154 F C 1.493 177.188 175.800 -0.176 0.000 1.090 154 F CA 1.103 58.984 58.000 -0.198 0.000 1.427 154 F CB -0.299 38.694 39.000 -0.011 0.000 1.070 154 F HN 0.082 nan 8.300 nan 0.000 0.549 155 L N -0.777 120.465 121.223 0.031 0.000 2.910 155 L HA 0.187 4.577 4.340 0.084 0.000 0.252 155 L C -0.212 176.636 176.870 -0.037 0.000 1.195 155 L CA -0.197 54.645 54.840 0.002 0.000 1.003 155 L CB -0.372 41.704 42.059 0.028 0.000 1.328 155 L HN -0.045 nan 8.230 nan 0.000 0.540 156 D N 2.138 122.483 120.400 -0.092 0.000 2.904 156 D HA -0.162 4.528 4.640 0.084 0.000 0.231 156 D C -0.206 176.066 176.300 -0.046 0.000 1.185 156 D CA 0.775 54.725 54.000 -0.082 0.000 0.783 156 D CB 0.050 40.813 40.800 -0.061 0.000 0.961 156 D HN -0.012 nan 8.370 nan 0.000 0.409 157 K N 0.903 121.280 120.400 -0.039 0.000 2.164 157 K HA 0.498 4.868 4.320 0.084 0.000 0.258 157 K C 0.421 176.988 176.600 -0.056 0.000 0.951 157 K CA -0.701 55.565 56.287 -0.034 0.000 0.844 157 K CB 1.615 34.105 32.500 -0.016 0.000 1.099 157 K HN 0.317 nan 8.250 nan 0.000 0.435 158 S N -0.023 115.634 115.700 -0.072 0.000 2.593 158 S HA 0.022 4.542 4.470 0.084 0.000 0.269 158 S C 1.348 175.831 174.600 -0.196 0.000 1.334 158 S CA -0.062 58.069 58.200 -0.115 0.000 1.015 158 S CB 0.835 63.976 63.200 -0.099 0.000 0.912 158 S HN 0.565 nan 8.310 nan 0.000 0.541 159 S N 0.768 116.258 115.700 -0.350 0.000 2.400 159 S HA -0.190 4.330 4.470 0.084 0.000 0.232 159 S C 1.006 175.304 174.600 -0.503 0.000 1.025 159 S CA 1.324 59.068 58.200 -0.760 0.000 0.993 159 S CB -0.758 61.612 63.200 -1.382 0.000 0.808 159 S HN 0.807 nan 8.310 nan 0.000 0.478 160 D N 1.761 122.007 120.400 -0.256 0.000 2.144 160 D HA -0.051 4.640 4.640 0.084 0.000 0.200 160 D C 1.934 178.247 176.300 0.022 0.000 0.978 160 D CA 1.195 55.146 54.000 -0.083 0.000 0.833 160 D CB -0.259 40.501 40.800 -0.067 0.000 0.961 160 D HN 0.647 nan 8.370 nan 0.000 0.470 161 E N 0.699 120.885 120.200 -0.024 0.000 2.076 161 E HA -0.021 4.379 4.350 0.084 0.000 0.190 161 E C 2.285 178.909 176.600 0.040 0.000 0.979 161 E CA -0.163 56.259 56.400 0.036 0.000 0.807 161 E CB -0.000 29.694 29.700 -0.010 0.000 0.761 161 E HN 0.118 nan 8.360 nan 0.000 0.454 162 L N 1.515 122.700 121.223 -0.063 0.000 1.997 162 L HA -0.223 4.168 4.340 0.084 0.000 0.227 162 L C -0.850 175.867 176.870 -0.254 0.000 1.087 162 L CA 2.087 56.863 54.840 -0.107 0.000 0.797 162 L CB -0.832 41.170 42.059 -0.093 0.000 0.902 162 L HN 0.117 nan 8.230 nan 0.000 0.441 163 P HA -0.144 nan 4.420 nan 0.000 0.226 163 P C 0.149 176.942 177.300 -0.845 0.000 1.146 163 P CA 1.452 63.922 63.100 -1.050 0.000 0.773 163 P CB -0.079 30.888 31.700 -1.222 0.000 0.772 164 Y N -2.223 117.977 120.300 -0.167 0.000 2.467 164 Y HA 0.237 4.837 4.550 0.082 0.000 0.250 164 Y C 1.076 176.947 175.900 -0.049 0.000 1.155 164 Y CA -0.632 57.416 58.100 -0.086 0.000 1.249 164 Y CB -0.423 37.989 38.460 -0.080 0.000 1.146 164 Y HN -0.192 nan 8.280 nan 0.000 0.524 165 L N 2.023 123.263 121.223 0.028 0.000 2.525 165 L HA -0.055 4.336 4.340 0.084 0.000 0.278 165 L C 0.754 177.650 176.870 0.043 0.000 1.218 165 L CA 0.134 54.998 54.840 0.039 0.000 0.878 165 L CB 0.468 42.545 42.059 0.030 0.000 1.127 165 L HN 0.141 nan 8.230 nan 0.000 0.492 166 K N 3.240 123.665 120.400 0.042 0.000 2.402 166 K HA 0.094 4.465 4.320 0.084 0.000 0.285 166 K C -0.952 175.670 176.600 0.036 0.000 1.054 166 K CA -0.150 56.159 56.287 0.035 0.000 1.001 166 K CB 0.143 32.657 32.500 0.023 0.000 0.946 166 K HN 0.618 nan 8.250 nan 0.000 0.473 167 C N 7.753 127.076 119.300 0.038 0.000 3.471 167 C HA 0.291 4.801 4.460 0.084 0.000 0.191 167 C C -2.311 172.692 174.990 0.022 0.000 1.480 167 C CA -1.386 57.654 59.018 0.037 0.000 1.281 167 C CB -0.146 27.627 27.740 0.055 0.000 1.898 167 C HN 0.803 nan 8.230 nan 0.000 0.533 168 P HA 0.214 nan 4.420 nan 0.000 0.272 168 P C -0.189 177.098 177.300 -0.021 0.000 1.240 168 P CA 0.155 63.254 63.100 -0.001 0.000 0.791 168 P CB 1.169 32.868 31.700 -0.002 0.000 0.978 169 L N 0.870 122.055 121.223 -0.062 0.000 2.475 169 L HA 0.133 4.524 4.340 0.084 0.000 0.253 169 L C 1.368 178.206 176.870 -0.054 0.000 1.198 169 L CA -0.318 54.442 54.840 -0.134 0.000 0.814 169 L CB -0.635 41.285 42.059 -0.231 0.000 1.134 169 L HN 0.652 nan 8.230 nan 0.000 0.478 170 H N -1.262 117.482 119.070 -0.542 0.000 2.776 170 H HA -0.154 4.452 4.556 0.083 0.000 0.300 170 H C -0.600 174.642 175.328 -0.144 0.000 1.161 170 H CA 0.287 55.947 56.048 -0.647 0.000 1.147 170 H CB -1.451 28.056 29.762 -0.425 0.000 1.366 170 H HN 0.537 nan 8.280 nan 0.000 0.397 171 T N 1.158 115.747 114.554 0.058 0.000 2.949 171 T HA 0.386 4.787 4.350 0.084 0.000 0.300 171 T C 0.213 174.938 174.700 0.040 0.000 0.988 171 T CA -0.665 61.503 62.100 0.112 0.000 0.993 171 T CB 2.255 71.221 68.868 0.163 0.000 0.984 171 T HN 0.057 nan 8.240 nan 0.000 0.442 172 V N 5.080 124.978 119.914 -0.028 0.000 2.432 172 V HA 0.433 4.604 4.120 0.084 0.000 0.275 172 V C -0.044 176.044 176.094 -0.010 0.000 1.043 172 V CA -0.725 61.548 62.300 -0.045 0.000 0.925 172 V CB 1.110 32.791 31.823 -0.237 0.000 0.985 172 V HN 0.726 nan 8.190 nan 0.000 0.466 173 L N 5.273 126.517 121.223 0.035 0.000 2.276 173 L HA 0.473 4.863 4.340 0.084 0.000 0.286 173 L C 0.285 177.158 176.870 0.005 0.000 1.024 173 L CA -0.340 54.511 54.840 0.019 0.000 0.826 173 L CB 1.205 43.270 42.059 0.009 0.000 1.211 173 L HN 0.596 nan 8.230 nan 0.000 0.422 174 K N 5.354 125.753 120.400 -0.003 0.000 2.273 174 K HA 0.443 4.813 4.320 0.084 0.000 0.287 174 K C -0.958 175.507 176.600 -0.225 0.000 1.089 174 K CA -0.412 55.785 56.287 -0.149 0.000 0.909 174 K CB 0.415 32.910 32.500 -0.009 0.000 1.123 174 K HN 0.535 nan 8.250 nan 0.000 0.473 175 L N 3.713 124.735 121.223 -0.336 0.000 2.295 175 L HA 0.339 4.729 4.340 0.084 0.000 0.285 175 L C -0.162 176.490 176.870 -0.363 0.000 1.035 175 L CA -0.661 53.981 54.840 -0.330 0.000 0.806 175 L CB 1.914 43.704 42.059 -0.449 0.000 1.214 175 L HN 0.561 nan 8.230 nan 0.000 0.426 176 T N 3.634 118.029 114.554 -0.266 0.000 2.991 176 T HA 0.310 4.710 4.350 0.084 0.000 0.347 176 T C -2.547 172.046 174.700 -0.180 0.000 1.122 176 T CA -1.187 60.778 62.100 -0.224 0.000 1.062 176 T CB 1.124 69.892 68.868 -0.167 0.000 1.043 176 T HN 0.318 nan 8.240 nan 0.000 0.491 177 P HA 0.326 nan 4.420 nan 0.000 0.276 177 P C -0.135 177.129 177.300 -0.060 0.000 1.230 177 P CA -0.260 62.790 63.100 -0.083 0.000 0.776 177 P CB 1.213 32.907 31.700 -0.009 0.000 0.888 178 V N -0.455 119.423 119.914 -0.060 0.000 3.204 178 V HA 0.735 4.906 4.120 0.084 0.000 0.308 178 V C 1.710 177.793 176.094 -0.018 0.000 1.324 178 V CA -0.102 62.164 62.300 -0.057 0.000 1.042 178 V CB 0.157 31.915 31.823 -0.108 0.000 1.167 178 V HN 0.420 nan 8.190 nan 0.000 0.478 179 A N 0.068 122.891 122.820 0.005 0.000 1.881 179 A HA -0.045 4.326 4.320 0.084 0.000 0.219 179 A C 0.938 178.614 177.584 0.153 0.000 1.215 179 A CA 2.729 54.820 52.037 0.090 0.000 0.648 179 A CB -0.992 18.097 19.000 0.148 0.000 0.832 179 A HN 1.840 nan 8.150 nan 0.000 0.455 180 Y N -4.252 116.048 120.300 0.001 0.000 2.457 180 Y HA 0.556 5.119 4.550 0.022 0.000 0.343 180 Y C 0.217 176.110 175.900 -0.012 0.000 0.994 180 Y CA -0.998 57.098 58.100 -0.007 0.000 1.031 180 Y CB 0.564 39.017 38.460 -0.011 0.000 1.246 180 Y HN 1.371 nan 8.280 nan 0.000 0.449 181 G N 0.445 109.198 108.800 -0.077 0.000 2.782 181 G HA2 -0.000 4.010 3.960 0.084 0.000 0.228 181 G HA3 -0.000 4.010 3.960 0.084 0.000 0.228 181 G C -1.110 173.708 174.900 -0.137 0.000 1.372 181 G CA -0.554 44.451 45.100 -0.159 0.000 0.862 181 G HN 1.898 nan 8.290 nan 0.000 0.547 182 C N 0.416 119.647 119.300 -0.116 0.000 2.891 182 C HA 0.768 5.278 4.460 0.084 0.000 0.342 182 C C 0.394 175.318 174.990 -0.110 0.000 1.126 182 C CA -0.732 58.228 59.018 -0.096 0.000 1.322 182 C CB 0.825 28.551 27.740 -0.023 0.000 1.763 182 C HN 1.040 nan 8.230 nan 0.000 0.491 183 R N 3.110 123.535 120.500 -0.125 0.000 2.539 183 R HA 0.652 5.043 4.340 0.084 0.000 0.275 183 R C -0.598 175.641 176.300 -0.101 0.000 1.077 183 R CA -0.292 55.744 56.100 -0.106 0.000 1.097 183 R CB 0.935 31.174 30.300 -0.103 0.000 1.018 183 R HN 0.627 nan 8.270 nan 0.000 0.483 184 V N 0.649 120.520 119.914 -0.072 0.000 2.876 184 V HA 0.463 4.633 4.120 0.084 0.000 0.312 184 V C -0.439 175.633 176.094 -0.037 0.000 1.085 184 V CA -0.899 61.366 62.300 -0.059 0.000 0.945 184 V CB 2.075 33.877 31.823 -0.036 0.000 1.017 184 V HN 0.767 nan 8.190 nan 0.000 0.428 185 E N 0.914 121.100 120.200 -0.025 0.000 2.311 185 E HA 0.440 4.840 4.350 0.084 0.000 0.281 185 E C -1.457 175.153 176.600 0.017 0.000 0.905 185 E CA -0.234 56.169 56.400 0.006 0.000 0.778 185 E CB 2.187 31.902 29.700 0.026 0.000 1.240 185 E HN 0.736 nan 8.360 nan 0.000 0.410 186 S N 3.967 119.679 115.700 0.019 0.000 2.442 186 S HA 0.564 5.085 4.470 0.084 0.000 0.297 186 S C -0.789 173.822 174.600 0.019 0.000 1.131 186 S CA -0.474 57.738 58.200 0.019 0.000 1.092 186 S CB 0.178 63.391 63.200 0.022 0.000 0.998 186 S HN 0.373 nan 8.310 nan 0.000 0.478 187 I N 5.725 126.279 120.570 -0.026 0.000 2.439 187 I HA 0.311 4.531 4.170 0.084 0.000 0.283 187 I C -0.848 175.239 176.117 -0.049 0.000 1.023 187 I CA -0.553 60.699 61.300 -0.080 0.000 1.100 187 I CB 1.344 39.150 38.000 -0.323 0.000 1.238 187 I HN 0.650 nan 8.210 nan 0.000 0.445 188 Y N 6.927 127.185 120.300 -0.070 0.000 2.336 188 Y HA 0.552 5.152 4.550 0.083 0.000 0.335 188 Y C -0.555 175.343 175.900 -0.003 0.000 1.046 188 Y CA -0.634 57.453 58.100 -0.022 0.000 1.198 188 Y CB 0.858 39.318 38.460 0.001 0.000 1.182 188 Y HN 0.421 nan 8.280 nan 0.000 0.502 189 L N 7.077 127.965 121.223 -0.559 0.000 2.353 189 L HA 0.231 4.621 4.340 0.084 0.000 0.269 189 L C -0.167 176.343 176.870 -0.601 0.000 1.085 189 L CA -0.465 54.132 54.840 -0.405 0.000 0.938 189 L CB -0.021 41.944 42.059 -0.156 0.000 1.312 189 L HN 0.674 nan 8.230 nan 0.000 0.429 190 N N 2.748 121.116 118.700 -0.553 0.000 2.429 190 N HA 0.274 5.064 4.740 0.084 0.000 0.271 190 N C -0.514 174.975 175.510 -0.036 0.000 1.272 190 N CA -0.079 52.824 53.050 -0.245 0.000 0.921 190 N CB 0.545 39.091 38.487 0.098 0.000 1.128 190 N HN 0.358 nan 8.380 nan 0.000 0.481 191 V N 0.000 119.950 119.914 0.059 0.000 2.409 191 V HA 0.000 4.170 4.120 0.084 0.000 0.244 191 V CA 0.000 62.366 62.300 0.109 0.000 1.235 191 V CB 0.000 31.885 31.823 0.104 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556